3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide

C115H82ClF13N16O10S — CID 159429440

About 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide

3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 159429440) has the molecular formula C115H82ClF13N16O10S and a molecular weight of 2162.52 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
• PubChem CID: 159429440
• Molecular Formula: C115H82ClF13N16O10S
• Molecular Weight: 2162.52 g/mol
• Exact Mass: 2160.56
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cc3ccccc3s2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(Cl)cc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc3c(c2)OCO3)c2[nH]ccc2n1
• InChI: InChI=1S/C30H21F3N4O2S.C29H21F3N4O4.C28H20ClF3N4O2.C28H20F4N4O2/c1-17-9-10-19(29(38)35-21-6-4-7-22(16-21)39-30(31,32)33)13-20(17)15-26-36-23-11-12-34-27(23)28(37-26)25-14-18-5-2-3-8-24(18)40-25;1-16-5-6-18(28(37)34-20-3-2-4-21(14-20)40-29(30,31)32)11-19(16)13-25-35-22-9-10-33-27(22)26(36-25)17-7-8-23-24(12-17)39-15-38-23;2*1-16-5-6-18(27(37)34-21-3-2-4-22(15-21)38-28(30,31)32)13-19(16)14-24-35-23-11-12-33-26(23)25(36-24)17-7-9-20(29)10-8-17/h2-14,16,34H,15H2,1H3,(H,35,38);2-12,14,33H,13,15H2,1H3,(H,34,37);2*2-13,15,33H,14H2,1H3,(H,34,37)
• InChIKey: LQUJSPVPDCBPPK-UHFFFAOYSA-N
• XLogP: 28.44
• TPSA: 338.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.52
LogP ≤ 5	28.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 159429440) is 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cc3ccccc3s2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(Cl)cc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc3c(c2)OCO3)c2[nH]ccc2n1.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?

The InChIKey is LQUJSPVPDCBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O2S.C29H21F3N4O4.C28H20ClF3N4O2.C28H20F4N4O2/c1-17-9-10-19(29(38)35-21-6-4-7-22(16-21)39-30(31,32)33)13-20(17)15-26-36-23-11-12-34-27(23)28(37-26)25-14-18-5-2-3-8-24(18)40-25;1-16-5-6-18(28(37)34-20-3-2-4-21(14-20)40-29(30,31)32)11-19(16)13-25-35-22-9-10-33-27(22)26(36-25)17-7-8-23-24(12-17)39-15-38-23;2*1-16-5-6-18(27(37)34-21-3-2-4-22(15-21)38-28(30,31)32)13-19(16)14-24-35-23-11-12-33-26(23)25(36-24)17-7-9-20(29)10-8-17/h2-14,16,34H,15H2,1H3,(H,35,38);2-12,14,33H,13,15H2,1H3,(H,34,37);2*2-13,15,33H,14H2,1H3,(H,34,37).

What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?

3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 2162.52 g/mol, XLogP of 28.44, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 159429440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).